Qian Z1, Hou S, Ning J, Li R, Shen Z, Zhao X, Xue Z.
J Chem Phys. 2007 Feb 28;126(8):084705.The conductance of a single 1,4-diisocyanatobenzene molecule sandwiched between two single-walled carbon nanotube (SWCNT) electrodes are studied using a fully self-consistent ab initio approach which combines nonequilibrium Green's function formalism with density functional theory calculations. Several metallic zigzag and armchair SWCNTs with different diameters are used as electrodes; dangling bonds at their open ends are terminated with hydrogen atoms. Read More